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Sc2(TiSn)3

Alexandria ALEX

Alex-ID: agm009852239 · Space group: Amm2 (#38)

Basic Information

Formula
Sc2(TiSn)3
Alex-ID
agm009852239
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
329.64
ų
Cell a
8.2648
Å
Cell b
8.2648
Å
Cell c
5.6075
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2(TiSn)3
Sc
4.00 · 25.0%
Ti
6.00 · 37.5%
Sn
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-0.4957
eV/atom
Corrected total energy
-104.6440
eV
Raw total energy
-104.6440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0169
eV
DOS at Fermi level
16.2054
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C3_1761_spg38

Decomposition

Sc3Ti2Sn3 Ti2Sn Sc3Ti3Sn5

Computed at

2024-04-01 07:24:58

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009852239).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm009852239
data_agm009852239
_cell_length_a     8.26476
_cell_length_b     8.26476
_cell_length_c     5.60754
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.61584
_cell_volume       329.63633
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sc1 Sc 0.76782 0.76782 0.00000 1.00000
  Sc2 Sc 0.24006 0.99984 0.00000 1.00000
  Sc3 Sc 0.99984 0.24006 0.00000 1.00000
  Sc4 Sc 0.22943 0.22943 0.50000 1.00000
  Ti1 Ti 0.75346 0.99883 0.50000 1.00000
  Ti2 Ti 0.99883 0.75346 0.50000 1.00000
  Ti3 Ti 0.66746 0.33496 0.74853 1.00000
  Ti4 Ti 0.33496 0.66746 0.74853 1.00000
  Ti5 Ti 0.33496 0.66746 0.25147 1.00000
  Ti6 Ti 0.66746 0.33496 0.25147 1.00000
  Sn1 Sn 0.40124 0.40124 0.00000 1.00000
  Sn2 Sn 0.60217 0.00084 0.00000 1.00000
  Sn3 Sn 0.00084 0.60217 0.00000 1.00000
  Sn4 Sn 0.60986 0.60986 0.50000 1.00000
  Sn5 Sn 0.39465 0.99694 0.50000 1.00000
  Sn6 Sn 0.99694 0.39465 0.50000 1.00000
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